2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C79H86F6N21O16PS3 — CID 160647304

About 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide

2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 160647304) has the molecular formula C79H86F6N21O16PS3 and a molecular weight of 1826.85 g/mol. Its IUPAC name is 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 160647304
• Molecular Formula: C79H86F6N21O16PS3
• Molecular Weight: 1826.85 g/mol
• Exact Mass: 1825.54
• IUPAC Name: 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CC(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CCO)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)OCOC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/C29H34F2N7O9PS.C25H25F2N7O4S.C25H27F2N7O3S/c1-4-43-20-7-5-19(6-8-20)38-13-22(26(36-38)25-21(30)9-10-24(31)35-25)33-27(39)23-14-49-28(34-23)18-11-32-37(12-18)15-45-48(41,42)46-16-44-29(40)47-17(2)3;1-2-38-16-5-3-15(4-6-16)34-11-18(23(32-34)22-17(26)7-8-20(27)31-22)29-24(37)19-13-39-25(30-19)14-9-28-33(10-14)12-21(35)36;1-2-37-17-5-3-16(4-6-17)34-13-19(23(32-34)22-18(26)7-8-21(27)31-22)29-24(36)20-14-38-25(30-20)15-11-28-33(12-15)9-10-35/h9-14,17,19-20H,4-8,15-16H2,1-3H3,(H,33,39)(H,41,42);7-11,13,15-16H,2-6,12H2,1H3,(H,29,37)(H,35,36);7-8,11-14,16-17,35H,2-6,9-10H2,1H3,(H,29,36)
• InChIKey: RJYKMSBRSCJZSI-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 448.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.85
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 160647304) is 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CC(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(CCO)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COP(=O)(O)OCOC(=O)OC(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is RJYKMSBRSCJZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N7O9PS.C25H25F2N7O4S.C25H27F2N7O3S/c1-4-43-20-7-5-19(6-8-20)38-13-22(26(36-38)25-21(30)9-10-24(31)35-25)33-27(39)23-14-49-28(34-23)18-11-32-37(12-18)15-45-48(41,42)46-16-44-29(40)47-17(2)3;1-2-38-16-5-3-15(4-6-16)34-11-18(23(32-34)22-17(26)7-8-20(27)31-22)29-24(37)19-13-39-25(30-19)14-9-28-33(10-14)12-21(35)36;1-2-37-17-5-3-16(4-6-17)34-13-19(23(32-34)22-18(26)7-8-21(27)31-22)29-24(36)20-14-38-25(30-20)15-11-28-33(12-15)9-10-35/h9-14,17,19-20H,4-8,15-16H2,1-3H3,(H,33,39)(H,41,42);7-11,13,15-16H,2-6,12H2,1H3,(H,29,37)(H,35,36);7-8,11-14,16-17,35H,2-6,9-10H2,1H3,(H,29,36).

What are the key properties of 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1826.85 g/mol, XLogP of 14.63, 32 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]acetic acid;[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxy-hydroxyphosphoryl]oxymethyl propan-2-yl carbonate;N-[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160647304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).